Seitenvergleich

...

The GPAW projected is licensed under GNU GPLv3.

Prerequisites

GPAW needs Python3 and ASE for proper execution. At HLRN, corresponding environment modules (anaconda3 and ase, respectively) must be loaded first. For its MPI-parallel execution GPAW was linked against Intel-MPI 2019, so one of the impi/2019.* environment modules must also be loaded to provide the mpirun job starter.

...

The environment modules shown in the table below are available to include GPAW in the user's shell environent. To see what is installed and what is the current default version of GPAW, an overview can be obtained by saying module avail gpaw.

When a gpaw module has been loaded successfully, the command gpaw info can be used to show supported features of this GPAW installation.

Job Script Examples

...

For Intel Cascade Lake compute nodes - simple case of a GPAW job with 192 MPI tasks distributed over 2 nodes running 96 tasks each (Berlin only)

#!/bin/bash
#SBATCH -t 12:00:00
#SBATCH -p standard96
#SBATCH -N 2
#SBATCH --tasks-per-node 96

module load anaconda3/2019.10
module load ase/3.19.1
module load impi/2019.9
module load gpaw/20.1.0

export SLURM_CPU_BIND=none

mpirun gpaw python myscript.py

...